smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(CN=Nc2nn[nH]n2)cc(Br)c1OCc1ccccc1 ZINC000016195693 558778201 /nfs/dbraw/zinc/77/82/01/558778201.db2.gz CWEFOPFVRKRAIC-GIJQJNRQSA-N 0 1 403.240 2.996 40 30 HFEBMN CN(C)c1ncc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cn1 ZINC000585295200 568746721 /nfs/dbraw/zinc/74/67/21/568746721.db2.gz PQGWVXDYYNXPPH-INIZCTEOSA-N 0 1 420.546 3.389 40 30 HFEBMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O ZINC000009260362 519124254 /nfs/dbraw/zinc/12/42/54/519124254.db2.gz RTINBWMWDAESMX-BOPFTXTBSA-N 0 1 424.478 2.969 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccnc1 ZINC000408741763 557808722 /nfs/dbraw/zinc/80/87/22/557808722.db2.gz NSPQDBUEMHNIMO-PFHXIJNMSA-N 0 1 403.261 2.611 40 30 HFEBMN CCC1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O ZINC000006271542 560630436 /nfs/dbraw/zinc/63/04/36/560630436.db2.gz OPNABLWOAXDJQY-PUMYGXPMSA-N 0 1 403.485 2.786 40 30 HFEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000015319352 518606170 /nfs/dbraw/zinc/60/61/70/518606170.db2.gz KNTDJJMNRXBLGP-XBVRUNOSSA-N 0 1 401.466 2.602 40 30 HFEBMN CC(C)SC1=NSC2=NC(=O)C(=CC3=CO[C@H]4C=CC=C[C@@H]4C3=O)C(=N)N12 ZINC000041077876 519787446 /nfs/dbraw/zinc/78/74/46/519787446.db2.gz WIMGYEDGXVLZCQ-UZLWCZJMSA-N 0 1 400.485 2.842 40 30 HFEBMN CC(C)Oc1c(Br)cc(Br)cc1CN=Nc1nn[nH]n1 ZINC000006762708 557719982 /nfs/dbraw/zinc/71/99/82/557719982.db2.gz LAWQEFIYWNLBSQ-LHHJGKSTSA-N 0 1 404.066 2.958 40 30 HFEBMN Cc1cccc(Cn2c(NN=Cc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010103141 557854976 /nfs/dbraw/zinc/85/49/76/557854976.db2.gz URUBNZDXKLKDLV-FOKLQQMPSA-N 0 1 422.876 2.879 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303753 559144781 /nfs/dbraw/zinc/14/47/81/559144781.db2.gz VSLKGFCGSYPKNR-ZXOZMNBCSA-N 0 1 404.300 2.508 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000101311918 559145570 /nfs/dbraw/zinc/14/55/70/559145570.db2.gz YKYANFPRXLAOPT-SQOMMQFJSA-N 0 1 404.300 2.508 40 30 HFEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409071528 560673411 /nfs/dbraw/zinc/67/34/11/560673411.db2.gz GUQBLRVVSIMMFM-UHFFFAOYSA-N 0 1 410.401 2.891 40 30 HFEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(OC)c1O ZINC000409175420 560687109 /nfs/dbraw/zinc/68/71/09/560687109.db2.gz YWKUDXGEXLXQQU-RVDMUPIBSA-N 0 1 424.478 2.969 40 30 HFEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000018191754 560870924 /nfs/dbraw/zinc/87/09/24/560870924.db2.gz IYYRIZMXEHVKMS-GOSISDBHSA-N 0 1 411.410 2.699 40 30 HFEBMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCC#N)c(OC)c1 ZINC000002773769 568808010 /nfs/dbraw/zinc/80/80/10/568808010.db2.gz AAGYZRPYYGBFNV-HXUWFJFHSA-N 0 1 407.426 2.926 40 30 HFEBMN Cn1c2nc(NN=Cc3ccccc3Cl)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000033411323 527121988 /nfs/dbraw/zinc/12/19/88/527121988.db2.gz KAEWQFRCORDYGU-FMCGGJTJSA-N 0 1 422.876 2.581 40 30 HFEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741480 557807932 /nfs/dbraw/zinc/80/79/32/557807932.db2.gz MFCIVCKUUICJEI-SBUZPKSBSA-N 0 1 415.858 2.893 40 30 HFEBMN CCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+][N-]c1ncc(F)c(N2CCOCC2)n1 ZINC000408999457 560663562 /nfs/dbraw/zinc/66/35/62/560663562.db2.gz LFLICNBLYJECAF-WSDLNYQXSA-N 0 1 417.445 2.653 40 30 HFEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741478 557808026 /nfs/dbraw/zinc/80/80/26/557808026.db2.gz MFCIVCKUUICJEI-LKKXKRCMSA-N 0 1 415.858 2.893 40 30 HFEBMN COC(=O)c1cc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl ZINC000408743192 557809107 /nfs/dbraw/zinc/80/91/07/557809107.db2.gz ZOWVXLNDVFZBHI-YVJZOELXSA-N 0 1 415.858 2.893 40 30 HFEBMN COC(=O)c1ccc(C)c(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408756386 557818061 /nfs/dbraw/zinc/81/80/61/557818061.db2.gz ZIRABVOTEKWOJU-VBHHZLGVSA-N 0 1 409.467 2.856 40 30 HFEBMN Cc1ccnc(NS(=O)(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)n1 ZINC000102943020 559153709 /nfs/dbraw/zinc/15/37/09/559153709.db2.gz BVNJUTIYJPUMGH-UHFFFAOYSA-N 0 1 420.450 2.804 40 30 HFEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409074441 560672758 /nfs/dbraw/zinc/67/27/58/560672758.db2.gz LROSCAGABRRHEB-UHFFFAOYSA-N 0 1 410.401 2.891 40 30 HFEBMN C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H]4C(=O)[C@H]5C(=O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000119257898 560871174 /nfs/dbraw/zinc/87/11/74/560871174.db2.gz NZCAVZYUHDBHGW-HDKPGUNPSA-N 0 1 411.498 2.573 40 30 HFEBMN C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H]4C(O)=C5C(=O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000119257898 560871176 /nfs/dbraw/zinc/87/11/76/560871176.db2.gz NZCAVZYUHDBHGW-HDKPGUNPSA-N 0 1 411.498 2.573 40 30 HFEBMN CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1 ZINC000108094839 569353391 /nfs/dbraw/zinc/35/33/91/569353391.db2.gz LGIYZJJMKBZZJG-SFQUDFHCSA-N 0 1 421.478 2.991 40 30 HFEBMN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)ccc1O ZINC000005445616 560626302 /nfs/dbraw/zinc/62/63/02/560626302.db2.gz YQSFQLKGMUOCSF-LJQANCHMSA-N 0 1 413.426 2.598 40 30 HFEBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC#N ZINC000408916303 560654257 /nfs/dbraw/zinc/65/42/57/560654257.db2.gz BLCNNNPOCFFVAT-GDNBJRDFSA-N 0 1 411.414 2.568 40 30 HFEBMN CC(C)CCn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306639 519700434 /nfs/dbraw/zinc/70/04/34/519700434.db2.gz VKUDXFXIISBMGB-SRZZPIQSSA-N 0 1 402.886 2.579 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000101303741 559144760 /nfs/dbraw/zinc/14/47/60/559144760.db2.gz VSLKGFCGSYPKNR-SQOMMQFJSA-N 0 1 404.300 2.508 40 30 HFEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)c1 ZINC000408760692 559276021 /nfs/dbraw/zinc/27/60/21/559276021.db2.gz DGQVJVQSJWHJDE-OLIBUNOHSA-N 0 1 409.467 2.856 40 30 HFEBMN C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)cc1 ZINC000019291339 569017807 /nfs/dbraw/zinc/01/78/07/569017807.db2.gz IGEPZNBXDLOKMM-XMMPIXPASA-N 0 1 416.525 2.836 40 30 HFEBMN Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)NN(c2ccccc2)C1=O ZINC000100281445 557759400 /nfs/dbraw/zinc/75/94/00/557759400.db2.gz POODMBMVTYSDGH-LFIBNONCSA-N 0 1 409.405 2.835 40 30 HFEBMN O=C(CSc1nnc(N=[NH+]C2CCCCC2)[n-]1)NCc1ccc2c(c1)OCO2 ZINC000020493983 558379408 /nfs/dbraw/zinc/37/94/08/558379408.db2.gz SVWYFDBDXYWWKE-UHFFFAOYSA-N 0 1 402.480 2.674 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000101308770 559145158 /nfs/dbraw/zinc/14/51/58/559145158.db2.gz SIAWFUYXQJVGAG-GWCPFFAYSA-N 0 1 404.300 2.508 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000101315860 559146063 /nfs/dbraw/zinc/14/60/63/559146063.db2.gz KBOAHYCHBAZFKG-BMIAZUDFSA-N 0 1 404.300 2.508 40 30 HFEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)c1 ZINC000408760693 559276042 /nfs/dbraw/zinc/27/60/42/559276042.db2.gz DGQVJVQSJWHJDE-VBHHZLGVSA-N 0 1 409.467 2.856 40 30 HFEBMN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408763222 560629388 /nfs/dbraw/zinc/62/93/88/560629388.db2.gz RRSJUWLVUUSXGA-DGURAOSJSA-N 0 1 412.427 2.678 40 30 HFEBMN CN1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccn4)n[nH]3)sc2C1 ZINC000408580583 569385945 /nfs/dbraw/zinc/38/59/45/569385945.db2.gz CQTODVPLAXHFLP-UHFFFAOYSA-N 0 1 411.516 2.519 40 30 HFEBMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408755519 557817277 /nfs/dbraw/zinc/81/72/77/557817277.db2.gz ODIIUJXMIMRLSW-MTEVNVADSA-N 0 1 409.467 2.938 40 30 HFEBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1C ZINC000408762440 560559425 /nfs/dbraw/zinc/55/94/25/560559425.db2.gz KSFAQMMFXFRSTA-OLIBUNOHSA-N 0 1 409.467 2.856 40 30 HFEBMN CCC1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O ZINC000005447115 560626507 /nfs/dbraw/zinc/62/65/07/560626507.db2.gz OPNABLWOAXDJQY-QUYZQLMHSA-N 0 1 403.485 2.786 40 30 HFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)NC2=S)cc1 ZINC000408765180 560629792 /nfs/dbraw/zinc/62/97/92/560629792.db2.gz KMZARCALXLLCKA-CSMVZQPBSA-N 0 1 422.510 2.598 40 30 HFEBMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1cccs1 ZINC000006445950 560630578 /nfs/dbraw/zinc/63/05/78/560630578.db2.gz XCMWIDBNCDBUBQ-INIZCTEOSA-N 0 1 407.875 2.989 40 30 HFEBMN CCc1n[nH]c(=S)n1N=Cc1cc(I)c(O)c(OC)c1 ZINC000045925710 560861605 /nfs/dbraw/zinc/86/16/05/560861605.db2.gz HZBHMBRLGRKBRV-MKMNVTDBSA-N 0 1 404.233 2.704 40 30 HFEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br ZINC000408692634 557709268 /nfs/dbraw/zinc/70/92/68/557709268.db2.gz RGCYIENUQKHZKL-GXDHUFHOSA-N 0 1 417.259 2.866 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000101308780 559145147 /nfs/dbraw/zinc/14/51/47/559145147.db2.gz SIAWFUYXQJVGAG-XVHVMQSESA-N 0 1 404.300 2.508 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000101308767 559145183 /nfs/dbraw/zinc/14/51/83/559145183.db2.gz SIAWFUYXQJVGAG-BMIAZUDFSA-N 0 1 404.300 2.508 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000101311921 559145564 /nfs/dbraw/zinc/14/55/64/559145564.db2.gz YKYANFPRXLAOPT-LVOBAJNXSA-N 0 1 404.300 2.508 40 30 HFEBMN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccccn2)CC1 ZINC000004027394 560597332 /nfs/dbraw/zinc/59/73/32/560597332.db2.gz RZVAWRGRSLEWCO-RHEDTODXSA-N 0 1 411.546 2.731 40 30 HFEBMN C=CCn1nc(C)c(-c2cc(C(=O)N3CCC(O)(c4cccnc4F)CC3)n[nH]2)c1C ZINC000072340081 568920299 /nfs/dbraw/zinc/92/02/99/568920299.db2.gz FSAABTSRSRZVNO-UHFFFAOYSA-N 0 1 424.480 2.734 40 30 HFEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000100162583 569012772 /nfs/dbraw/zinc/01/27/72/569012772.db2.gz GZGMLSAYZDFQMJ-KAMWDBRHSA-N 0 1 415.493 2.598 40 30 HFEBMN C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc1 ZINC000019291338 569017785 /nfs/dbraw/zinc/01/77/85/569017785.db2.gz IGEPZNBXDLOKMM-DEOSSOPVSA-N 0 1 416.525 2.836 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000408740079 557805831 /nfs/dbraw/zinc/80/58/31/557805831.db2.gz DADGZTXKPINTDW-MRGVZLDZSA-N 0 1 418.272 2.921 40 30 HFEBMN COC(=O)c1ccc(C)c(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408756376 557818086 /nfs/dbraw/zinc/81/80/86/557818086.db2.gz ZIRABVOTEKWOJU-OLIBUNOHSA-N 0 1 409.467 2.856 40 30 HFEBMN O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=C[C@H]2C=CC=C[C@H]2OC1=O ZINC000004501888 560606570 /nfs/dbraw/zinc/60/65/70/560606570.db2.gz PCBHEELMLQKYOU-UKRRQHHQSA-N 0 1 410.407 2.562 40 30 HFEBMN C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H]4C(=O)[C@@H]5C(=O)CC[C@@]3(C)[C@]45C#N)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000122622741 568716668 /nfs/dbraw/zinc/71/66/68/568716668.db2.gz NZCAVZYUHDBHGW-CRJXZWFNSA-N 0 1 411.498 2.573 40 30 HFEBMN C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H]4C(O)=C5C(=O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000122622741 568716673 /nfs/dbraw/zinc/71/66/73/568716673.db2.gz NZCAVZYUHDBHGW-CRJXZWFNSA-N 0 1 411.498 2.573 40 30 HFEBMN COCc1cc(C)nc(NN=Cc2ccc(SCCO)c([N+](=O)[O-])c2)c1C#N ZINC000032124803 522920552 /nfs/dbraw/zinc/92/05/52/522920552.db2.gz FTMFYUAFOPJAGS-JMIUGGIZSA-N 0 1 401.448 2.847 40 30 HFEBMN Clc1ccc(C=N[N-]c2nc(N3CCOCC3)nc(NCc3ccccc3)[nH+]2)cc1 ZINC000408718240 557760798 /nfs/dbraw/zinc/76/07/98/557760798.db2.gz DPHRKYGGXAWFNK-BUVRLJJBSA-N 0 1 423.908 2.842 40 30 HFEBMN Clc1ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)cc1 ZINC000408718240 557760800 /nfs/dbraw/zinc/76/08/00/557760800.db2.gz DPHRKYGGXAWFNK-BUVRLJJBSA-N 0 1 423.908 2.842 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(O)c1 ZINC000408741027 557806544 /nfs/dbraw/zinc/80/65/44/557806544.db2.gz JILNXNGDGDGVPK-MRGVZLDZSA-N 0 1 418.272 2.921 40 30 HFEBMN COC(=O)c1cc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1Cl ZINC000408743189 557809131 /nfs/dbraw/zinc/80/91/31/557809131.db2.gz ZOWVXLNDVFZBHI-MNUWJXFPSA-N 0 1 415.858 2.893 40 30 HFEBMN C=CCN1C(=O)N/C(=C/c2cc(Br)cc(Br)c2O)C1=O ZINC000409132404 560680630 /nfs/dbraw/zinc/68/06/30/560680630.db2.gz ZQSKHOXBVVVLKQ-BJMVGYQFSA-N 0 1 402.042 2.996 40 30 HFEBMN COC(CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)OC ZINC000005799971 568935842 /nfs/dbraw/zinc/93/58/42/568935842.db2.gz JXPXOUJQEMHIMC-GOSISDBHSA-N 0 1 412.398 2.792 40 30 HFEBMN C=CCN1c2ccccc2[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000036034665 518878816 /nfs/dbraw/zinc/87/88/16/518878816.db2.gz CCPFXTOFIDHMBG-QLBZUPSYSA-N 0 1 409.530 2.834 40 30 HFEBMN C=CCN1c2ccccc2[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000036034666 518878968 /nfs/dbraw/zinc/87/89/68/518878968.db2.gz CCPFXTOFIDHMBG-ZHNFZGJGSA-N 0 1 409.530 2.834 40 30 HFEBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408741268 557806723 /nfs/dbraw/zinc/80/67/23/557806723.db2.gz LBUFPQVGWGMLQJ-LKKXKRCMSA-N 0 1 415.858 2.893 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000101311924 559145574 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417.288 2.911 40 30 HFEBMN Cc1ccc(Cn2c(NN=Cc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000096306661 559109221 /nfs/dbraw/zinc/10/92/21/559109221.db2.gz PJGIXYNXSQGMJW-FOKLQQMPSA-N 0 1 422.876 2.879 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000101308776 559145139 /nfs/dbraw/zinc/14/51/39/559145139.db2.gz SIAWFUYXQJVGAG-CGXJIKNUSA-N 0 1 404.300 2.508 40 30 HFEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000005408729 560627128 /nfs/dbraw/zinc/62/71/28/560627128.db2.gz IYYRIZMXEHVKMS-SFHVURJKSA-N 0 1 411.410 2.699 40 30 HFEBMN C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC ZINC000408875122 560648814 /nfs/dbraw/zinc/64/88/14/560648814.db2.gz DGYFSZHPBFQUMS-LGMDPLHJSA-N 0 1 406.463 2.929 40 30 HFEBMN Cc1nc(CN2CCN(C)C(=O)C23CCN(Cc2cccc(C#N)c2)CC3)cs1 ZINC000096230296 568706449 /nfs/dbraw/zinc/70/64/49/568706449.db2.gz IMGPXMUJQHISHF-UHFFFAOYSA-N 0 1 409.559 2.632 40 30 HFEBMN CN1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)sc2C1 ZINC000408582032 569385959 /nfs/dbraw/zinc/38/59/59/569385959.db2.gz LFTJJUCLUTVQEK-UHFFFAOYSA-N 0 1 411.516 2.519 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNNc1ccccc1 ZINC000408743317 557809825 /nfs/dbraw/zinc/80/98/25/557809825.db2.gz VRFJYJPHFRQTAJ-FVOVHSBVSA-N 0 1 417.288 2.911 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000101311922 559145550 /nfs/dbraw/zinc/14/55/50/559145550.db2.gz YKYANFPRXLAOPT-RYMPHZRMSA-N 0 1 404.300 2.508 40 30 HFEBMN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408763216 560629408 /nfs/dbraw/zinc/62/94/08/560629408.db2.gz RRSJUWLVUUSXGA-ANKPHQHTSA-N 0 1 412.427 2.678 40 30 HFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000113834854 560805185 /nfs/dbraw/zinc/80/51/85/560805185.db2.gz YZHIHYIOSBIPTJ-WQRHYEAKSA-N 0 1 417.421 2.794 40 30 HFEBMN COC(CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)OC ZINC000005799976 568935873 /nfs/dbraw/zinc/93/58/73/568935873.db2.gz JXPXOUJQEMHIMC-SFHVURJKSA-N 0 1 412.398 2.792 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1 ZINC000408739868 557805667 /nfs/dbraw/zinc/80/56/67/557805667.db2.gz BCKHFGCSKJEPGW-FRSZACSASA-N 0 1 417.834 2.710 40 30 HFEBMN Cn1c2nc(NN=Cc3ccccc3Cl)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000096306632 559109291 /nfs/dbraw/zinc/10/92/91/559109291.db2.gz RSVUUEFSCQJODB-YDZHTSKRSA-N 0 1 422.876 2.765 40 30 HFEBMN O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=C[C@@H]2C=CC=C[C@H]2OC1=O ZINC000004501887 560606614 /nfs/dbraw/zinc/60/66/14/560606614.db2.gz PCBHEELMLQKYOU-DZGCQCFKSA-N 0 1 410.407 2.562 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1O ZINC000408740863 557806602 /nfs/dbraw/zinc/80/66/02/557806602.db2.gz ISEDWKDFMMZOPO-DKSCHZSNSA-N 0 1 418.272 2.921 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000101303749 559144754 /nfs/dbraw/zinc/14/47/54/559144754.db2.gz VSLKGFCGSYPKNR-RYMPHZRMSA-N 0 1 404.300 2.508 40 30 HFEBMN O=C(COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1)N1CCOCC1 ZINC000409252767 560703618 /nfs/dbraw/zinc/70/36/18/560703618.db2.gz SVNVQAKBWIRLJP-MYKKPKGFSA-N 0 1 408.380 2.784 40 30 HFEBMN CCOc1cc(C=N[N-]c2nc(N(C)C)nc(NCc3ccccc3)[nH+]2)ccc1O ZINC000408718029 557760413 /nfs/dbraw/zinc/76/04/13/557760413.db2.gz CPKCPEAJBVDUQT-OEAKJJBVSA-N 0 1 407.478 2.522 40 30 HFEBMN CCOc1cc(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)[nH+]2)ccc1O ZINC000408718029 557760415 /nfs/dbraw/zinc/76/04/15/557760415.db2.gz CPKCPEAJBVDUQT-OEAKJJBVSA-N 0 1 407.478 2.522 40 30 HFEBMN C[C@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)N1CCCC1 ZINC000019079800 569017734 /nfs/dbraw/zinc/01/77/34/569017734.db2.gz BHDVGQLSAJCFFR-HXUWFJFHSA-N 0 1 422.573 2.973 40 30 HFEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC#N ZINC000107827992 569352972 /nfs/dbraw/zinc/35/29/72/569352972.db2.gz DQMGNHWZHNHJEQ-LFIBNONCSA-N 0 1 407.451 2.737 40 30 HFEBMN CCOC(=O)C=C(NNc1ccccc1[N+](=O)[O-])NNc1ccccc1[N+](=O)[O-] ZINC000016577031 558796213 /nfs/dbraw/zinc/79/62/13/558796213.db2.gz MVYPBIIROXCADB-UHFFFAOYSA-N 0 1 402.367 2.798 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303744 559144774 /nfs/dbraw/zinc/14/47/74/559144774.db2.gz VSLKGFCGSYPKNR-LVOBAJNXSA-N 0 1 404.300 2.508 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314470 559145880 /nfs/dbraw/zinc/14/58/80/559145880.db2.gz BLIARWDFBKRXQB-CGXJIKNUSA-N 0 1 404.300 2.508 40 30 HFEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccccc1F ZINC000409070724 560673252 /nfs/dbraw/zinc/67/32/52/560673252.db2.gz GNNBYNPSAJQOQN-UHFFFAOYSA-N 0 1 410.401 2.891 40 30 HFEBMN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409307640 560708256 /nfs/dbraw/zinc/70/82/56/560708256.db2.gz VTXFHIJOYALRTI-UHFFFAOYSA-N 0 1 403.192 2.963 40 30 HFEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000096299597 568937959 /nfs/dbraw/zinc/93/79/59/568937959.db2.gz KNTDJJMNRXBLGP-ODSAXCBOSA-N 0 1 401.466 2.602 40 30 HFEBMN C=CCN1c2ccccc2[C@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000004597953 568963908 /nfs/dbraw/zinc/96/39/08/568963908.db2.gz CCPFXTOFIDHMBG-TYZOXTDXSA-N 0 1 409.530 2.834 40 30 HFEBMN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000004992978 568964608 /nfs/dbraw/zinc/96/46/08/568964608.db2.gz LBLIDZHVGKRBHE-NTEUORMPSA-N 0 1 402.834 2.765 40 30 HFEBMN CCOc1cc(C=NNC2=NC(=O)CS2)ccc1OC(=O)c1ccc(F)cc1 ZINC000006537619 569333273 /nfs/dbraw/zinc/33/32/73/569333273.db2.gz JAGIQQOWUFHUIC-UFFVCSGVSA-N 0 1 401.419 2.997 40 30 HFEBMN CC[C@]1(C)NC(=O)N(N=Cc2cc(Br)cc(Br)c2O)C1=O ZINC000020934726 523600172 /nfs/dbraw/zinc/60/01/72/523600172.db2.gz FADFIFJTLNCHBI-UDRREKMYSA-N 0 1 419.073 2.972 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(O)c1 ZINC000408741026 557806619 /nfs/dbraw/zinc/80/66/19/557806619.db2.gz JILNXNGDGDGVPK-FRSZACSASA-N 0 1 418.272 2.921 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314468 559145861 /nfs/dbraw/zinc/14/58/61/559145861.db2.gz BLIARWDFBKRXQB-GWCPFFAYSA-N 0 1 404.300 2.508 40 30 HFEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000015319921 568876883 /nfs/dbraw/zinc/87/68/83/568876883.db2.gz GZGMLSAYZDFQMJ-NQOWGVLHSA-N 0 1 415.493 2.598 40 30 HFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314467 559145845 /nfs/dbraw/zinc/14/58/45/559145845.db2.gz BLIARWDFBKRXQB-BMIAZUDFSA-N 0 1 404.300 2.508 40 30 HFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314472 559145858 /nfs/dbraw/zinc/14/58/58/559145858.db2.gz BLIARWDFBKRXQB-XVHVMQSESA-N 0 1 404.300 2.508 40 30 HFEBMN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC(N)=O ZINC000137070183 559290860 /nfs/dbraw/zinc/29/08/60/559290860.db2.gz XZIWGCGHRSMEHH-MUSKMLDOSA-N 0 1 403.485 2.824 40 30 HFEBMN C=CCN1c2ccccc2[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000004597954 560898483 /nfs/dbraw/zinc/89/84/83/560898483.db2.gz CCPFXTOFIDHMBG-OKFYXZINSA-N 0 1 409.530 2.834 40 30 HFEBMN CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)CC1 ZINC000022469131 568486366 /nfs/dbraw/zinc/48/63/66/568486366.db2.gz KXYGKFLOSGUIOX-UHFFFAOYSA-N 0 1 423.586 2.754 40 30 HFEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1O ZINC000408740862 557806592 /nfs/dbraw/zinc/80/65/92/557806592.db2.gz ISEDWKDFMMZOPO-BFNDQCEFSA-N 0 1 418.272 2.921 40 30 HFEBMN C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccccn2)CC1 ZINC000004027396 560597252 /nfs/dbraw/zinc/59/72/52/560597252.db2.gz RZVAWRGRSLEWCO-PYKARKRHSA-N 0 1 411.546 2.731 40 30 HFEBMN C=C1N=C(SCC#N)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991850 560662407 /nfs/dbraw/zinc/66/24/07/560662407.db2.gz RGNSKXUQYKGJFT-INIZCTEOSA-N 0 1 405.476 2.807 40 30 HFEBMN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)NC1=S ZINC000230830465 569363367 /nfs/dbraw/zinc/36/33/67/569363367.db2.gz OSZZCRBEWGRMIF-WEVVVXLNSA-N 0 1 401.669 2.621 40 30 HFEBMN